propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate

C30H36N8O4 — CID 130201840

About propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 130201840) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 130201840
• Molecular Formula: C30H36N8O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.29
• IUPAC Name: propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C30H36N8O4/c1-8-26(39)34-22-14-23(25(41-7)15-24(22)37(5)13-12-31-4)35-30-33-16-20(29(40)42-18(2)3)27(36-30)21-17-38(6)28-19(21)10-9-11-32-28/h8-11,14-18,31H,1,12-13H2,2-7H3,(H,34,39)(H,33,35,36)
• InChIKey: FABVPXAVMGBCGS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate (CID 130201840) is propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCNC.

What is the InChIKey of propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?

The InChIKey is FABVPXAVMGBCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-8-26(39)34-22-14-23(25(41-7)15-24(22)37(5)13-12-31-4)35-30-33-16-20(29(40)42-18(2)3)27(36-30)21-17-38(6)28-19(21)10-9-11-32-28/h8-11,14-18,31H,1,12-13H2,2-7H3,(H,34,39)(H,33,35,36).

What are the key properties of propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130201840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).